[(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone

C24H21F3N4O2 — CID 139424916

IUPAC[(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1c1ccc(N=O)nc1
InChIInChI=1S/C24H21F3N4O2/c1-16-15-30(12-13-31(16)21-10-11-22(29-33)28-14-21)23(32)19-4-2-17(3-5-19)18-6-8-20(9-7-18)24(25,26)27/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyOTCJEPLNDWZRQY-MRXNPFEDSA-N
MW454.45 g/mol
LogP5.52
Rot. Bonds4

About [(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone

[(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 139424916) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is [(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID139424916
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name[(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1c1ccc(N=O)nc1
InChIInChI=1S/C24H21F3N4O2/c1-16-15-30(12-13-31(16)21-10-11-22(29-33)28-14-21)23(32)19-4-2-17(3-5-19)18-6-8-20(9-7-18)24(25,26)27/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyOTCJEPLNDWZRQY-MRXNPFEDSA-N
XLogP5.52
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone (CID 139424916) is [(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone is C[C@@H]1CN(C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CCN1c1ccc(N=O)nc1.
What is the InChIKey of [(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is OTCJEPLNDWZRQY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-16-15-30(12-13-31(16)21-10-11-22(29-33)28-14-21)23(32)19-4-2-17(3-5-19)18-6-8-20(9-7-18)24(25,26)27/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone?
[(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 454.45 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-(6-nitroso-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 139424916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).